(3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H55F2N5O10S — CID 123726051

About (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123726051) has the molecular formula C42H55F2N5O10S and a molecular weight of 859.99 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123726051
• Molecular Formula: C42H55F2N5O10S
• Molecular Weight: 859.99 g/mol
• Exact Mass: 859.36
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(COc3nccc4c5c(ccc34)OCCO5)CN2C(=O)C1NC(=O)OC(C)(C)C(C)(F)F
• InChI: InChI=1S/C42H55F2N5O10S/c1-6-26-19-24(2)9-7-8-10-27-21-42(27,38(52)48-60(54,55)28-11-12-28)47-35(50)31-20-25(22-49(31)37(51)33(26)46-39(53)59-40(3,4)41(5,43)44)23-58-36-30-13-14-32-34(57-18-17-56-32)29(30)15-16-45-36/h8,10,13-16,24-28,31,33H,6-7,9,11-12,17-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: MGHHWHVJNMEXNT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.99
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123726051) is (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(COc3nccc4c5c(ccc34)OCCO5)CN2C(=O)C1NC(=O)OC(C)(C)C(C)(F)F.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MGHHWHVJNMEXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F2N5O10S/c1-6-26-19-24(2)9-7-8-10-27-21-42(27,38(52)48-60(54,55)28-11-12-28)47-35(50)31-20-25(22-49(31)37(51)33(26)46-39(53)59-40(3,4)41(5,43)44)23-58-36-30-13-14-32-34(57-18-17-56-32)29(30)15-16-45-36/h8,10,13-16,24-28,31,33H,6-7,9,11-12,17-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 859.99 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxymethyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123726051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).